[4-[7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-6-chloro-8-fluoro-2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]piperazin-1-yl]-[(2R,3S)-3-cyclopropylaziridin-2-yl]methanone

C33H34ClF3N8O2S — CID 170059345

About [4-[7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-6-chloro-8-fluoro-2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]piperazin-1-yl]-[(2R,3S)-3-cyclopropylaziridin-2-yl]methanone

[4-[7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-6-chloro-8-fluoro-2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]piperazin-1-yl]-[(2R,3S)-3-cyclopropylaziridin-2-yl]methanone (PubChem CID 170059345) has the molecular formula C33H34ClF3N8O2S and a molecular weight of 699.20 g/mol. Its IUPAC name is [4-[7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-6-chloro-8-fluoro-2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]piperazin-1-yl]-[(2R,3S)-3-cyclopropylaziridin-2-yl]methanone.

Molecular Properties

• Compound Name: [4-[7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-6-chloro-8-fluoro-2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]piperazin-1-yl]-[(2R,3S)-3-cyclopropylaziridin-2-yl]methanone
• PubChem CID: 170059345
• Molecular Formula: C33H34ClF3N8O2S
• Molecular Weight: 699.20 g/mol
• Exact Mass: 698.22
• IUPAC Name: [4-[7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-6-chloro-8-fluoro-2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]piperazin-1-yl]-[(2R,3S)-3-cyclopropylaziridin-2-yl]methanone
• SMILES: Nc1nc2c(-c3c(Cl)cc4c(N5CCN(C(=O)[C@@H]6N[C@H]6C6CC6)CC5)nc(OCC56CCCN5C[C@H](F)C6)nc4c3F)ccc(F)c2s1
• InChI: InChI=1S/C33H34ClF3N8O2S/c34-20-12-19-25(23(37)22(20)18-4-5-21(36)28-26(18)40-31(38)48-28)41-32(47-15-33-6-1-7-45(33)14-17(35)13-33)42-29(19)43-8-10-44(11-9-43)30(46)27-24(39-27)16-2-3-16/h4-5,12,16-17,24,27,39H,1-3,6-11,13-15H2,(H2,38,40)/t17-,24+,27-,33?/m1/s1
• InChIKey: BHTWZBMCXCMHCW-OETOAKALSA-N
• XLogP: 4.77
• TPSA: 122.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	699.20
LogP ≤ 5	4.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-6-chloro-8-fluoro-2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]piperazin-1-yl]-[(2R,3S)-3-cyclopropylaziridin-2-yl]methanone?

The IUPAC name of [4-[7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-6-chloro-8-fluoro-2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]piperazin-1-yl]-[(2R,3S)-3-cyclopropylaziridin-2-yl]methanone (CID 170059345) is [4-[7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-6-chloro-8-fluoro-2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]piperazin-1-yl]-[(2R,3S)-3-cyclopropylaziridin-2-yl]methanone.

What is the SMILES notation for [4-[7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-6-chloro-8-fluoro-2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]piperazin-1-yl]-[(2R,3S)-3-cyclopropylaziridin-2-yl]methanone?

The canonical SMILES for [4-[7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-6-chloro-8-fluoro-2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]piperazin-1-yl]-[(2R,3S)-3-cyclopropylaziridin-2-yl]methanone is Nc1nc2c(-c3c(Cl)cc4c(N5CCN(C(=O)[C@@H]6N[C@H]6C6CC6)CC5)nc(OCC56CCCN5C[C@H](F)C6)nc4c3F)ccc(F)c2s1.

What is the InChIKey of [4-[7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-6-chloro-8-fluoro-2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]piperazin-1-yl]-[(2R,3S)-3-cyclopropylaziridin-2-yl]methanone?

The InChIKey is BHTWZBMCXCMHCW-OETOAKALSA-N. The full InChI is InChI=1S/C33H34ClF3N8O2S/c34-20-12-19-25(23(37)22(20)18-4-5-21(36)28-26(18)40-31(38)48-28)41-32(47-15-33-6-1-7-45(33)14-17(35)13-33)42-29(19)43-8-10-44(11-9-43)30(46)27-24(39-27)16-2-3-16/h4-5,12,16-17,24,27,39H,1-3,6-11,13-15H2,(H2,38,40)/t17-,24+,27-,33?/m1/s1.

What are the key properties of [4-[7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-6-chloro-8-fluoro-2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]piperazin-1-yl]-[(2R,3S)-3-cyclopropylaziridin-2-yl]methanone?

[4-[7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-6-chloro-8-fluoro-2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]piperazin-1-yl]-[(2R,3S)-3-cyclopropylaziridin-2-yl]methanone has a molecular weight of 699.20 g/mol, XLogP of 4.77, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-6-chloro-8-fluoro-2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]piperazin-1-yl]-[(2R,3S)-3-cyclopropylaziridin-2-yl]methanone is sourced from PubChem (CID 170059345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).